PC-Compounds ::= { { id { id cid 60193955 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { s, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 31, 31, 32, 33, 33, 33 }, aid2 { 27, 31, 18, 21, 58, 30, 33, 10, 11, 17, 12, 14, 18, 15, 20, 44, 27, 32, 10, 11, 12, 13, 34, 35, 36, 37, 38, 39, 15, 16, 15, 21, 40, 20, 26, 27, 41, 42, 19, 22, 23, 43, 28, 45, 46, 24, 47, 48, 25, 49, 50, 25, 51, 52, 53, 54, 29, 55, 30, 56, 30, 57, 32, 59, 60, 61, 62, 63 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 21, bottom 15, below 40, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 46302, 10, -4 }, { -34518, 10, -4 }, { -33985, 10, -4 }, { 35506, 10, -4 }, { 16044, 10, -4 }, { -24191, 10, -4 }, { -7228, 10, -4 }, { 41169, 10, -4 }, { -29, 10, -4 }, { 12629, 10, -4 }, { 2121, 10, -4 }, { -12675, 10, -4 }, { 989, 10, -4 }, { -24369, 10, -4 }, { -10547, 10, -4 }, { 11815, 10, -4 }, { 20945, 10, -4 }, { -3443, 10, -3 }, { -45821, 10, -4 }, { 6322, 10, -4 }, { -29571, 10, -4 }, { -43103, 10, -4 }, { -58644, 10, -4 }, { -5092, 10, -3 }, { -63542, 10, -4 }, { 25673, 10, -4 }, { 35674, 10, -4 }, { 13999, 10, -4 }, { 33456, 10, -4 }, { 2769, 10, -3 }, { 59441, 10, -4 }, { 54794, 10, -4 }, { 29004, 10, -4 }, { 10615, 10, -4 }, { 20049, 10, -4 }, { 1115, 10, -4 }, { -4133, 10, -4 }, { -14165, 10, -4 }, { -12012, 10, -4 }, { -30621, 10, -4 }, { 19056, 10, -4 }, { 1567, 10, -3 }, { -47861, 10, -4 }, { -13704, 10, -4 }, { -219, 10, -2 }, { -38147, 10, -4 }, { -32483, 10, -4 }, { -4704, 10, -3 }, { -66262, 10, -4 }, { -5738, 10, -3 }, { -53045, 10, -4 }, { -45326, 10, -4 }, { -68796, 10, -4 }, { -70431, 10, -4 }, { 30507, 10, -4 }, { 892, 10, -3 }, { 44136, 10, -4 }, { -37305, 10, -4 }, { 6959, 10, -3 }, { 60983, 10, -4 }, { 3669, 10, -3 }, { 24634, 10, -4 }, { 21689, 10, -4 } }, y { { -37134, 10, -4 }, { -2528, 10, -3 }, { 29246, 10, -4 }, { 48584, 10, -4 }, { -19065, 10, -4 }, { -4786, 10, -4 }, { 27695, 10, -4 }, { -31829, 10, -4 }, { -7949, 10, -4 }, { -14919, 10, -4 }, { -16868, 10, -4 }, { -11101, 10, -4 }, { 7342, 10, -4 }, { 10115, 10, -4 }, { 14816, 10, -4 }, { 15792, 10, -4 }, { -31958, 10, -4 }, { -1298, 10, -3 }, { -6136, 10, -4 }, { 28598, 10, -4 }, { 16037, 10, -4 }, { -497, 10, -3 }, { -14417, 10, -4 }, { -16449, 10, -4 }, { -16953, 10, -4 }, { 14229, 10, -4 }, { -33336, 10, -4 }, { 39777, 10, -4 }, { 25334, 10, -4 }, { 37914, 10, -4 }, { -36757, 10, -4 }, { -33799, 10, -4 }, { 61205, 10, -4 }, { -23317, 10, -4 }, { -8514, 10, -4 }, { -11899, 10, -4 }, { -25895, 10, -4 }, { -21904, 10, -4 }, { -695, 10, -3 }, { 13426, 10, -4 }, { -3379, 10, -3 }, { -39896, 10, -4 }, { 3632, 10, -4 }, { 35442, 10, -4 }, { 16231, 10, -4 }, { 10324, 10, -4 }, { -5436, 10, -4 }, { 4577, 10, -4 }, { -8867, 10, -4 }, { -23928, 10, -4 }, { -1476, 10, -3 }, { -2583, 10, -3 }, { -26501, 10, -4 }, { -8988, 10, -4 }, { 457, 10, -3 }, { 49291, 10, -4 }, { 24026, 10, -4 }, { 32808, 10, -4 }, { -38658, 10, -4 }, { -32945, 10, -4 }, { 6853, 10, -3 }, { 64506, 10, -4 }, { 61142, 10, -4 } }, z { { -14685, 10, -4 }, { 4746, 10, -4 }, { 18605, 10, -4 }, { -9448, 10, -4 }, { -957, 10, -4 }, { 8657, 10, -4 }, { 1755, 10, -4 }, { 10089, 10, -4 }, { 7283, 10, -4 }, { 12766, 10, -4 }, { -5227, 10, -4 }, { 15444, 10, -4 }, { 4399, 10, -4 }, { 801, 10, -3 }, { 4881, 10, -4 }, { 895, 10, -4 }, { -4554, 10, -4 }, { 3772, 10, -4 }, { -3147, 10, -4 }, { -671, 10, -4 }, { 21106, 10, -4 }, { -18154, 10, -4 }, { -1743, 10, -4 }, { -24379, 10, -4 }, { -1596, 10, -3 }, { -1225, 10, -4 }, { -1758, 10, -4 }, { -4163, 10, -4 }, { -4719, 10, -4 }, { -6154, 10, -4 }, { -367, 10, -3 }, { 8973, 10, -4 }, { -10771, 10, -4 }, { 19547, 10, -4 }, { 17627, 10, -4 }, { -14938, 10, -4 }, { -5425, 10, -4 }, { 16437, 10, -4 }, { 25572, 10, -4 }, { -33, 10, -3 }, { -15213, 10, -4 }, { 896, 10, -4 }, { 1295, 10, -4 }, { 1292, 10, -4 }, { 28927, 10, -4 }, { 2482, 10, -3 }, { -20774, 10, -4 }, { -21855, 10, -4 }, { 3862, 10, -4 }, { 3526, 10, -4 }, { -34973, 10, -4 }, { -2344, 10, -3 }, { -16895, 10, -4 }, { -19021, 10, -4 }, { -189, 10, -4 }, { -514, 10, -3 }, { -6294, 10, -4 }, { 27021, 10, -4 }, { -6852, 10, -4 }, { 17803, 10, -4 }, { -13451, 10, -4 }, { -1285, 10, -4 }, { -18925, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967CA300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 924792, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 71233, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10290309 65 17760096502711136578", "10411042 1 18337392621890897802", "10675989 125 18266745877222777244", "10940486 97 18127414440995676537", "11135926 11 18266180728472252001", "11477941 20 18124609587434711478", "11488393 25 18336266854953649787", "11763715 3 18121793724944222374", "12788726 201 17539145960766000538", "13009979 54 18059855017941382875", "133893 2 18336561476788142065", "13540713 5 18201452371834888025", "13757389 114 17693103963389519172", "13911987 19 17906457984695755877", "14068700 675 18201708514873219531", "14508225 48 18337666399937788047", "14556957 393 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"RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 14, 37, 20, 35, 38, 26, 25, 30, 8, 24, 16, 21, 33, 47, 45, 6, 48, 18, 9, 36, 42, 22, 17, 10, 34, 15, 5, 44, 39, 23, 3, 41, 46, 7, 28, 27, 49, 2, 11, 12, 40, 4, 43, 32, 29, 13, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "35", "1 -0.08", "10 0.21", "11 0.21", "12 0.3", "13 -0.16", "14 0.48", "15 -0.33", "17 0.45", "18 0.57", "19 0.06", "2 -0.57", "20 -0.15", "21 0.28", "26 -0.15", "27 0.2", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.08", "31 -0.11", "32 0.08", "33 0.28", "4 -0.36", "44 0.27", "5 -0.69", "55 0.15", "56 0.15", "57 0.15", "58 0.4", "59 0.15", "6 -0.66", "60 0.15", "7 0.03", "8 -0.57", "9 0.16" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 5 9 10 11 rings", "5 1 8 27 31 32 rings", "5 19 22 23 24 25 rings", "5 7 13 15 16 20 rings", "6 16 20 26 28 29 30 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }